1-(1,2-oxazinan-2-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase ID: 575518
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1OCCCC1
• Canonical SMILES: O=C(N1CCCCO1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H21N3O2/c18-14(17-9-3-4-10-19-17)8-7-13-11-5-1-2-6-12(11)15-16-13/h1-10H2,(H,15,16)
• InChIKey: NLFBYVLBGUSOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazinan-2-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-(1,2-oxazinan-2-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• Synonyms: 3-[3-(1,2-oxazinan-2-yl)-3-oxopropyl]-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6464349
• LogD (pH = 7.4): 1.6473093
• Log P: 1.6473205
• Molar Refractivity: 73.2507 cm^3
• Polarizability: 27.69848 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -3.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3